Searched refs:subsys_open_shell (Results 1 – 4 of 4) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | optimize_dmfet_potential.F | 90 FUNCTION subsys_spin(qs_env) RESULT(subsys_open_shell)
92 LOGICAL :: subsys_open_shell local
98 subsys_open_shell = .FALSE.
99 IF (dft_control%nspins == 2) subsys_open_shell = .TRUE.
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| H A D | force_env_methods.F | 2021 LOGICAL :: subsys_open_shell local
2060 subsys_open_shell = subsys_spin(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env)
2062 … opt_dmfet%dm_total, subsys_open_shell, opt_dmfet%open_shell_embed, opt_dmfet%dm_total_beta)
2072 subsys_open_shell = subsys_spin(force_env%sub_force_env(i_force_eval)%force_env%qs_env)
2075 opt_dmfet%dm_subsys, subsys_open_shell, opt_dmfet%open_shell_embed, &
2122 subsys_open_shell = subsys_spin(force_env%sub_force_env(i_force_eval)%force_env%qs_env)
2125 opt_dmfet%dm_subsys, subsys_open_shell, opt_dmfet%open_shell_embed, &
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | optimize_dmfet_potential.F | 90 FUNCTION subsys_spin(qs_env) RESULT(subsys_open_shell)
92 LOGICAL :: subsys_open_shell local
98 subsys_open_shell = .FALSE.
99 IF (dft_control%nspins == 2) subsys_open_shell = .TRUE.
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| H A D | force_env_methods.F | 1983 LOGICAL :: subsys_open_shell local
2022 subsys_open_shell = subsys_spin(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env)
2024 … opt_dmfet%dm_total, subsys_open_shell, opt_dmfet%open_shell_embed, opt_dmfet%dm_total_beta)
2034 subsys_open_shell = subsys_spin(force_env%sub_force_env(i_force_eval)%force_env%qs_env)
2037 opt_dmfet%dm_subsys, subsys_open_shell, opt_dmfet%open_shell_embed, &
2084 subsys_open_shell = subsys_spin(force_env%sub_force_env(i_force_eval)%force_env%qs_env)
2087 opt_dmfet%dm_subsys, subsys_open_shell, opt_dmfet%open_shell_embed, &
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